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Y6G

Y6G
Name:	2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide
Formula:	C22 H18 N6 O S
SMILES:	O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)c5c[nH]cn5
InChi:	InChI=1S/C22H18N6OS/c29-22(13-28-21-4-2-1-3-19(21)25-26-28)27(12-16-9-10-30-14-16)18-7-5-17(6-8-18)20-11-23-15-24-20/h1-11,14-15H,12-13H2,(H,23,24)
Definition date:	2021-02-08
Last modified:	2021-08-06
Release date:	2021-08-11
Identifier:	2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide

Y6J

Y6J
Name:	~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide
Formula:	C23 H21 N5 O2 S
SMILES:	O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(NC(=O)C5CC5)cc4
InChi:	InChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30)
Definition date:	2021-02-08
Last modified:	2021-08-06
Release date:	2021-08-11
Identifier:	~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide

XPV

XPV
Name:	(6-phenyl-1-benzofuran-3-yl)acetic acid
Formula:	C16 H12 O3
SMILES:	O=C(O)Cc1coc2cc(ccc12)c3ccccc3
InChi:	InChI=1S/C16H12O3/c17-16(18)9-13-10-19-15-8-12(6-7-14(13)15)11-4-2-1-3-5-11/h1-8,10H,9H2,(H,17,18)
Definition date:	2020-12-29
Last modified:	2021-08-06
Release date:	2021-08-11
Identifier:	(6-phenyl-1-benzofuran-3-yl)acetic acid

XQ1

XQ1
Name:	[6-(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
Formula:	C17 H14 O4
SMILES:	c1ccc(OC)cc1c2ccc3c(coc3c2)CC(O)=O
InChi:	InChI=1S/C17H14O4/c1-20-14-4-2-3-11(7-14)12-5-6-15-13(9-17(18)19)10-21-16(15)8-12/h2-8,10H,9H2,1H3,(H,18,19)
Definition date:	2020-12-29
Last modified:	2021-08-06
Release date:	2021-08-11
Identifier:	[6-(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid

VJV

VJV
Name:	(1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
Formula:	C31 H43 N5 O3
SMILES:	O=C(C2C1(CCN(C)CC1)C2)NC(c3nc(cn3)c5cc4ccc(C)nc4cc5)CCCCCC(CC)(O)O
InChi:	InChI=1S/C31H43N5O3/c1-4-31(38,39)13-7-5-6-8-26(35-29(37)24-19-30(24)14-16-36(3)17-15-30)28-32-20-27(34-28)23-11-12-25-22(18-23)10-9-21(2)33-25/h9-12,18,20,24,26,38-39H,4-8,13-17,19H2,1-3H3,(H,32,34)(H,35,37)/t24-,26+/m1/s1
Definition date:	2020-08-17
Last modified:	2021-08-06
Release date:	2021-08-11
Identifier:	(1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide

ON6

ON6
Name:	(2~{Z})-6-[[2,6-bis(chloranyl)phenyl]methylsulfonyl]-2-[[4-oxidanyl-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methylidene]-4~{H}-1,4-benzothiazin-3-one
Formula:	C22 H15 Cl2 N2 O6 S2
SMILES:	Oc1ccc(C=C2Sc3ccc(cc3NC2=O)[S](=O)(=O)Cc4c(Cl)cccc4Cl)cc1[N](O)=O
InChi:	InChI=1S/C22H15Cl2N2O6S2/c23-15-2-1-3-16(24)14(15)11-34(31,32)13-5-7-20-17(10-13)25-22(28)21(33-20)9-12-4-6-19(27)18(8-12)26(29)30/h1-10,27H,11H2,(H,25,28)(H,29,30)/b21-9-
Definition date:	2020-12-16
Last modified:	2021-08-06
Release date:	2021-08-11
Identifier:	(2~{Z})-6-[[2,6-bis(chloranyl)phenyl]methylsulfonyl]-2-[[4-oxidanyl-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methylidene]-4~{H}-1,4-benzothiazin-3-one

YC1

YC1
Name:	[5-[1-(phenylmethyl)indazol-3-yl]furan-2-yl]methanol
Formula:	C19 H16 N2 O2
SMILES:	OCc1oc(cc1)c2nn(Cc3ccccc3)c4ccccc24
InChi:	InChI=1S/C19H16N2O2/c22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14/h1-11,22H,12-13H2
Definition date:	2020-10-15
Last modified:	2021-08-06
Release date:	2021-08-11
Identifier:	[5-[1-(phenylmethyl)indazol-3-yl]furan-2-yl]methanol

G9U

G9U
Name:	(6R)-6-[(6-bromanyl-1H-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
Formula:	C20 H18 Br N O
SMILES:	Brc1ccc2c(C[CH]3CCCc4ccccc4C3=O)c[nH]c2c1
InChi:	InChI=1S/C20H18BrNO/c21-16-8-9-17-15(12-22-19(17)11-16)10-14-6-3-5-13-4-1-2-7-18(13)20(14)23/h1-2,4,7-9,11-12,14,22H,3,5-6,10H2/t14-/m1/s1
Definition date:	2020-08-10
Last modified:	2021-08-06
Release date:	2021-08-11
Identifier:	(6~{R})-6-[(6-bromanyl-1~{H}-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

G9X

G9X
Name:	(6R)-6-[(6-chloranyl-1H-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
Formula:	C20 H18 Cl N O
SMILES:	Clc1ccc2c(C[CH]3CCCc4ccccc4C3=O)c[nH]c2c1
InChi:	InChI=1S/C20H18ClNO/c21-16-8-9-17-15(12-22-19(17)11-16)10-14-6-3-5-13-4-1-2-7-18(13)20(14)23/h1-2,4,7-9,11-12,14,22H,3,5-6,10H2/t14-/m1/s1
Definition date:	2020-08-11
Last modified:	2021-08-06
Release date:	2021-08-11
Identifier:	(6~{R})-6-[(6-chloranyl-1~{H}-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

GC6

GC6
Name:	[(3R)-3-azanylpiperidin-1-yl]-[1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]methanone
Formula:	C26 H30 N6 O2
SMILES:	N[CH]1CCCN(C1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5
InChi:	InChI=1S/C26H30N6O2/c27-19-5-4-14-31(16-19)24(33)21-17-32(23-9-13-29-25(28)30-23)22-15-18(6-7-20(21)22)8-12-26(34)10-2-1-3-11-26/h6-7,9,13,15,17,19,34H,1-5,10-11,14,16,27H2,(H2,28,29,30)/t19-/m1/s1
Definition date:	2020-08-18
Last modified:	2021-08-06
Release date:	2021-08-11
Identifier:	[(3~{R})-3-azanylpiperidin-1-yl]-[1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]methanone

GCC

GCC
Name:	[1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
Formula:	C26 H30 N6 O2
SMILES:	C[CH]1CN(CCN1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5
InChi:	InChI=1S/C26H30N6O2/c1-18-16-31(14-13-28-18)24(33)21-17-32(23-8-12-29-25(27)30-23)22-15-19(5-6-20(21)22)7-11-26(34)9-3-2-4-10-26/h5-6,8,12,15,17-18,28,34H,2-4,9-10,13-14,16H2,1H3,(H2,27,29,30)/t18-/m0/s1
Definition date:	2020-08-18
Last modified:	2021-08-06
Release date:	2021-08-11
Identifier:	[1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]-[(3~{S})-3-methylpiperazin-1-yl]methanone

GZO

GZO
Name:	methyl ~{N}-[4,6-bis(azanyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{N}-methyl-carbamate
Formula:	C20 H19 F N8 O2
SMILES:	COC(=O)N(C)c1c(N)nc(nc1N)c2nn(Cc3ccccc3F)c4ncccc24
InChi:	InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)
Definition date:	2020-10-15
Last modified:	2021-08-06
Release date:	2021-08-11
Identifier:	methyl ~{N}-[4,6-bis(azanyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{N}-methyl-carbamate

H56

H56
Name:	(3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-(4-hydroxyphenyl)azetidin-2-one
Formula:	C24 H21 F2 N O3
SMILES:	O[CH](CC[CH]1[CH](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4
InChi:	InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1
Definition date:	2020-11-11
Last modified:	2021-08-06
Release date:	2021-08-11
Identifier:	(3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-(4-hydroxyphenyl)azetidin-2-one

44T

44T
Name:	7-[5-S-(4-{[(4-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C23 H32 N6 O3 S
SMILES:	CCc1ccncc1CNCCCCSCC1OC(n2ccc3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C23H32N6O3S/c1-2-15-5-8-26-12-16(15)11-25-7-3-4-10-33-13-18-19(30)20(31)23(32-18)29-9-6-17-21(24)27-14-28-22(17)29/h5-6,8-9,12,14,18-20,23,25,30-31H,2-4,7,10-11,13H2,1H3,(H2,24,27,28)/t18-,19-,20-,23-/m1/s1
Definition date:	2021-07-07
Last modified:	2021-08-06
Release date:	2021-08-11
Identifier:	7-[5-S-(4-{[(4-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

J0F

J0F
Name:	5-bromanyl-2-methyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine
Formula:	C10 H12 Br N3
SMILES:	CCCc1[nH]c2nc(C)ncc2c1Br
InChi:	InChI=1S/C10H12BrN3/c1-3-4-8-9(11)7-5-12-6(2)13-10(7)14-8/h5H,3-4H2,1-2H3,(H,12,13,14)
Definition date:	2021-03-10
Last modified:	2021-07-30
Release date:	2021-08-04
Identifier:	5-bromanyl-2-methyl-6-propyl-7~{H}-pyrrolo[2,3-d]pyrimidine

J0L

J0L
Name:	3,3-dimethyl-7-(methylamino)-1H-indol-2-one
Formula:	C11 H14 N2 O
SMILES:	CNc1cccc2c1NC(=O)C2(C)C
InChi:	InChI=1S/C11H14N2O/c1-11(2)7-5-4-6-8(12-3)9(7)13-10(11)14/h4-6,12H,1-3H3,(H,13,14)
Definition date:	2021-03-10
Last modified:	2021-07-30
Release date:	2021-08-04
Identifier:	3,3-dimethyl-7-(methylamino)-1~{H}-indol-2-one

UTB

UTB
Name:	1-[(2~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-(2-pyren-1-ylethynyl)pyrimidine-2,4-dione
Formula:	C27 H20 N2 O5
SMILES:	OC[CH]1O[CH](C[CH]1O)N2C=C(C#Cc3ccc4ccc5cccc6ccc3c4c56)C(=O)NC2=O
InChi:	InChI=1S/C27H20N2O5/c30-14-22-21(31)12-23(34-22)29-13-19(26(32)28-27(29)33)9-5-15-4-6-18-8-7-16-2-1-3-17-10-11-20(15)25(18)24(16)17/h1-4,6-8,10-11,13,21-23,30-31H,12,14H2,(H,28,32,33)/t21-,22+,23+/m0/s1
Definition date:	2021-03-17
Last modified:	2021-07-30
Release date:	2021-08-04
Identifier:	1-[(2~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-(2-pyren-1-ylethynyl)pyrimidine-2,4-dione

YXP

YXP
Name:	{(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid
Formula:	C13 H11 N O5 S
SMILES:	OC(=O)CN1C(=O)C(=C/c2ccc(OC)cc2)/SC1=O
InChi:	InChI=1S/C13H11NO5S/c1-19-9-4-2-8(3-5-9)6-10-12(17)14(7-11(15)16)13(18)20-10/h2-6H,7H2,1H3,(H,15,16)/b10-6-
Definition date:	2021-04-06
Last modified:	2021-07-30
Release date:	2021-08-04
Identifier:	{(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid

XKJ

XKJ
Name:	dodecyl beta-D-glucopyranoside
Formula:	C18 H36 O6
SMILES:	C(O)C1C(C(O)C(C(O1)OCCCCCCCCCCCC)O)O
InChi:	InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17-,18-/m1/s1
Definition date:	2020-12-17
Last modified:	2021-07-30
Release date:	2021-08-04
Identifier:	dodecyl beta-D-glucopyranoside

LMO

LMO
Name:	dodecyl 6-O-alpha-D-galactopyranosyl-beta-D-glucopyranoside
Formula:	C24 H46 O11
SMILES:	C(OC1C(C(C(C(CO)O1)O)O)O)C2C(C(O)C(C(O2)OCCCCCCCCCCCC)O)O
InChi:	InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(30)20(29)18(27)16(35-23)14-33-24-22(31)19(28)17(26)15(13-25)34-24/h15-31H,2-14H2,1H3/t15-,16-,17+,18-,19+,20+,21-,22-,23-,24+/m1/s1
Synonyms:	DDMB
Definition date:	2020-12-21
Last modified:	2021-07-30
Release date:	2021-08-04
Identifier:	dodecyl 6-O-alpha-D-galactopyranosyl-beta-D-glucopyranoside

V07

V07
Name:	7-(azepan-1-yl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine
Formula:	C19 H21 F N4
SMILES:	c3(n1c(c(cn1)c2ccc(cc2)F)nc(C)c3)N4CCCCCC4
InChi:	InChI=1S/C19H21FN4/c1-14-12-18(23-10-4-2-3-5-11-23)24-19(22-14)17(13-21-24)15-6-8-16(20)9-7-15/h6-9,12-13H,2-5,10-11H2,1H3
Synonyms:	MAC-0547630
Definition date:	2020-06-09
Last modified:	2021-07-30
Release date:	2021-08-04
Identifier:	7-(azepan-1-yl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine

V0D

V0D
Name:	7-(azepan-1-yl)-5-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine
Formula:	C20 H23 F N4
SMILES:	C1N(CCCCC1)c4n2c(c(cn2)c3ccc(cc3)F)nc(c4)CC
InChi:	InChI=1S/C20H23FN4/c1-2-17-13-19(24-11-5-3-4-6-12-24)25-20(23-17)18(14-22-25)15-7-9-16(21)10-8-15/h7-10,13-14H,2-6,11-12H2,1H3
Definition date:	2020-06-09
Last modified:	2021-07-30
Release date:	2021-08-04
Identifier:	7-(azepan-1-yl)-5-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine

V17

V17
Name:	(4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
Formula:	C28 H29 N5 O S
SMILES:	C1(CCN(CC1)C(c2ccc(cc2)Nc3nccc(n3)c4cc5c(s4)cccc5)=O)N6CCCC6
InChi:	InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)
Definition date:	2020-06-12
Last modified:	2021-07-30
Release date:	2021-08-04
Identifier:	(4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone

T1T

T1T
Name:	7-(3-(trifluoromethyl)-1H-pyrazol-4yl)-3,8,10,11-tetrahydropyrazolo[4,3-f]thiopyrano[3,4-c]quinoline 9-oxide
Formula:	C17 H12 F3 N5 O S
SMILES:	FC(F)(F)c1[nH]ncc1c2nc3ccc4[nH]ncc4c3c5CC[S](=O)Cc25
InChi:	InChI=1S/C17H12F3N5OS/c18-17(19,20)16-10(6-22-25-16)15-11-7-27(26)4-3-8(11)14-9-5-21-24-12(9)1-2-13(14)23-15/h1-2,5-6H,3-4,7H2,(H,21,24)(H,22,25)/t27-/m1/s1
Definition date:	2020-12-11
Last modified:	2021-07-30
Release date:	2021-08-04

T2Z

T2Z
Name:	[(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{R})-6-methyl-6-oxidanyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] ethanoate
Formula:	C30 H48 O9
SMILES:	CC[CH](O)[CH](C)[CH]1O[CH]1C[C](C)(O)C=CC=C(C)[CH]2OC(=O)C[CH](O)CC[C](C)(O)[CH](OC(C)=O)C=C[CH]2C
InChi:	InChI=1S/C30H48O9/c1-8-23(33)20(4)28-24(38-28)17-29(6,35)14-9-10-18(2)27-19(3)11-12-25(37-21(5)31)30(7,36)15-13-22(32)16-26(34)39-27/h9-12,14,19-20,22-25,27-28,32-33,35-36H,8,13,15-17H2,1-7H3/b12-11+,14-9+,18-10+/t19-,20+,22+,23-,24+,25-,27+,28+,29-,30+/m0/s1
Definition date:	2020-12-14
Last modified:	2021-07-30
Release date:	2021-08-04
Identifier:	[(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{R})-6-methyl-6-oxidanyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] ethanoate

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